BiB
传统材料 TRAMP-ID: mp-1183440 · Space group: P6_3mc (#186)
Basic Information
Formula
BiB
MP-ID
mp-1183440
Elements
2
Sites
4
Density
8.6172
g/cm³
Volume
84.71
ų
Cell a
3.9049
Å
Cell b
3.9049
Å
Cell c
6.4146
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.35 | 3.3818 | 26.3 | (1,0,-1,0) |
| 27.82 | 3.2073 | 28.2 | (0,0,0,2) |
| 29.87 | 2.9915 | 100.0 | (1,0,-1,1) |
| 38.69 | 2.3271 | 12.0 | (1,0,-1,2) |
| 38.69 | 2.3271 | 6.0 | (1,-1,0,2) |
| 46.51 | 1.9525 | 7.7 | (1,1,-2,0) |
| 46.51 | 1.9525 | 15.4 | (2,-1,-1,0) |
| 50.50 | 1.8073 | 26.8 | (1,0,-1,3) |
| 54.25 | 1.6909 | 3.7 | (2,0,-2,0) |
| 55.07 | 1.6677 | 26.6 | (2,-1,-1,2) |
| 56.26 | 1.6350 | 17.9 | (2,0,-2,1) |
| 57.47 | 1.6037 | 3.7 | (0,0,0,4) |
| 62.05 | 1.4958 | 4.7 | (2,0,-2,2) |
| 64.29 | 1.4490 | 4.0 | (1,0,-1,4) |
| 71.08 | 1.3263 | 6.6 | (2,0,-2,3) |
| 71.08 | 1.3263 | 3.3 | (2,-2,0,3) |
| 74.19 | 1.2782 | 1.0 | (2,1,-3,0) |
| 74.19 | 1.2782 | 2.0 | (3,-1,-2,0) |
| 75.90 | 1.2535 | 10.3 | (3,-1,-2,1) |
| 75.90 | 1.2535 | 5.1 | (3,-2,-1,1) |
| 76.94 | 1.2392 | 9.7 | (2,-1,-1,4) |
| 79.99 | 1.1995 | 7.4 | (1,0,-1,5) |
| 80.97 | 1.1874 | 1.5 | (2,1,-3,2) |
| 80.97 | 1.1874 | 3.1 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
0.83562
eV/atom
Energy/atom
-32.08869
eV/atom
Energy above Hull
0.8356
eV/atom
Uncorrected Energy
-4.4491
eV/atom
Volume/atom
21.18
ų
c/a Ratio
1.6427
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Bi · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Bi · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183440
Reference Citation
The crystal structure and related material properties of BiB were obtained from the Materials Project database (MP-ID: mp-1183440, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_BiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90492367
_cell_length_b 3.90492367
_cell_length_c 6.41458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999437
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiB
_chemical_formula_sum 'Bi2 B2'
_cell_volume 84.70797863
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.66666700 0.33333300 0.87489400 1.0
Bi Bi1 1 0.33333300 0.66666700 0.37489400 1.0
B B2 1 0.66666700 0.33333300 0.50010600 1.0
B B3 1 0.33333300 0.66666700 0.00010600 1.0
